4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline

C22H25N7O — CID 68555623

IUPAC4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
SMILESC[C@H]1COCCN1c1nc(-c2ccc(N)cc2)nc2c1CCN(c1ccncn1)C2
InChIInChI=1S/C22H25N7O/c1-15-13-30-11-10-29(15)22-18-7-9-28(20-6-8-24-14-25-20)12-19(18)26-21(27-22)16-2-4-17(23)5-3-16/h2-6,8,14-15H,7,9-13,23H2,1H3/t15-/m0/s1
InChIKeyNOPCEMKDBFCNBV-HNNXBMFYSA-N
MW403.49 g/mol
LogP2.30
Rot. Bonds3

About 4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline

4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline (PubChem CID 68555623) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
PubChem CID68555623
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
SMILESC[C@H]1COCCN1c1nc(-c2ccc(N)cc2)nc2c1CCN(c1ccncn1)C2
InChIInChI=1S/C22H25N7O/c1-15-13-30-11-10-29(15)22-18-7-9-28(20-6-8-24-14-25-20)12-19(18)26-21(27-22)16-2-4-17(23)5-3-16/h2-6,8,14-15H,7,9-13,23H2,1H3/t15-/m0/s1
InChIKeyNOPCEMKDBFCNBV-HNNXBMFYSA-N
XLogP2.30
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline with MolForge

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Related Compounds

1-(2-hydroxyethyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-pyrimidin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67176426
4-[4-(3-methylmorpholin-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline
CID 67506451
[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67276619
1-[4-[4-(3-methylmorpholin-4-yl)-7-(2-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea
CID 67176613
4-[4-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]aniline
CID 59634543
azane;3-methyl-4-pyrimidin-4-ylmorpholine
CID 175987866
1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]urea
CID 59239385
5-[4-[(3S)-3-methylmorpholin-4-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 59239620
1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239053
1-(1-iodoethyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-pyridazin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67176654
1-(2-fluoroethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 86640110
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(1,3-thiazol-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67178584

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline?
The IUPAC name of 4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline (CID 68555623) is 4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline is C[C@H]1COCCN1c1nc(-c2ccc(N)cc2)nc2c1CCN(c1ccncn1)C2.
What is the InChIKey of 4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline?
The InChIKey is NOPCEMKDBFCNBV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-15-13-30-11-10-29(15)22-18-7-9-28(20-6-8-24-14-25-20)12-19(18)26-21(27-22)16-2-4-17(23)5-3-16/h2-6,8,14-15H,7,9-13,23H2,1H3/t15-/m0/s1.
What are the key properties of 4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline?
4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline has a molecular weight of 403.49 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 68555623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).